4-(6-nitro-1H-benzimidazol-2-yl)aniline

C13H10N4O2 — CID 3089924

IUPAC4-(6-nitro-1H-benzimidazol-2-yl)aniline
SMILESNc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1
InChIInChI=1S/C13H10N4O2/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(17(18)19)7-12(11)16-13/h1-7H,14H2,(H,15,16)
InChIKeyVQAXRPAGHNBDHU-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.72
Rot. Bonds2

About 4-(6-nitro-1H-benzimidazol-2-yl)aniline

4-(6-nitro-1H-benzimidazol-2-yl)aniline (PubChem CID 3089924) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 4-(6-nitro-1H-benzimidazol-2-yl)aniline.

Molecular Properties

Compound Name4-(6-nitro-1H-benzimidazol-2-yl)aniline
PubChem CID3089924
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name4-(6-nitro-1H-benzimidazol-2-yl)aniline
SMILESNc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1
InChIInChI=1S/C13H10N4O2/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(17(18)19)7-12(11)16-13/h1-7H,14H2,(H,15,16)
InChIKeyVQAXRPAGHNBDHU-UHFFFAOYSA-N
XLogP2.72
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-nitro-1H-benzimidazol-2-yl)aniline?
The IUPAC name of 4-(6-nitro-1H-benzimidazol-2-yl)aniline (CID 3089924) is 4-(6-nitro-1H-benzimidazol-2-yl)aniline.
What is the SMILES notation for 4-(6-nitro-1H-benzimidazol-2-yl)aniline?
The canonical SMILES for 4-(6-nitro-1H-benzimidazol-2-yl)aniline is Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1.
What is the InChIKey of 4-(6-nitro-1H-benzimidazol-2-yl)aniline?
The InChIKey is VQAXRPAGHNBDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(17(18)19)7-12(11)16-13/h1-7H,14H2,(H,15,16).
What are the key properties of 4-(6-nitro-1H-benzimidazol-2-yl)aniline?
4-(6-nitro-1H-benzimidazol-2-yl)aniline has a molecular weight of 254.25 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitro-1H-benzimidazol-2-yl)aniline is sourced from PubChem (CID 3089924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).